Impurities Auto detection

This novel algorithm will be used to detect the solvents as impurities in your samples.

The first version of the algorithm will detect MeOH, EtOH, iPrOH and EtOAc in deuterated DMSO. Here you can see an example containing several solvents.

In the Peak Picking options, you can select what solvents you want to be detected and you will be able to edit this table and to include additional solvents:

Clicking on the Advanced button, will allow you to add further impurities or to edit the existing ones:

For example let´s add CH3CN as a new solvent impurity. As CH3CN only has one multiplet visible in the 1H spectrum (the Me group), you can enter for the label CH3 and 1 for the number of peaks (Npeaks). For the base chemical shift, we have used a value of 2.08 and a minimum and maximum shift values of 2.04 and 2.10 respectively. This is the interval in which the CH3 resonance will be searched for.

This is it! Now, when a Pick Picking with Auto Classify option enabled will be run, the CH3CN peak will be automatically detected, as illustrated in the spectrum below: